GENERAL INFO

Title: 000006753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -951.137643030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0140 -0.3664 1.2920 5.1907

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5291 -124.2304 -112.3588 -8.3727 -4.8739 -0.9358

JOB |

Energies

Energy Value Units
SCF Done: -951.137701042 Eh
Zero-point correction 0.270091 Eh
Thermal correction to Energy 0.289844 Eh
Thermal correction to Enthalpy 0.290788 Eh
Thermal correction to Gibbs Free Energy 0.222613 Eh
Sum of electronic and zero-point Energies -950.867610 Eh
Sum of electronic and thermal Energies -950.847857 Eh
Sum of electronic and thermal Enthalpies -950.846913 Eh
Sum of electronic and thermal Free Energies -950.915089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8652 1.4544 -1.0758 5.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0467 -125.7616 -113.5809 5.7843 5.2436 -4.1153

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